NAV

E5531

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
E5531
DrugBank Accession Number
DB06447
Background

E5531 is an endotoxin antagonist.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 1455.831
Monoisotopic: 1454.905998023
Chemical Formula
C73H136N2O22P2
Synonyms
Not Available
External IDs
  • E 5531
  • E-5531
  • E5531
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Pharmacology

Indication

Investigated for use/treatment in sepsis and septicemia.

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UToll-like receptor 4Not AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
4468VT5E70
CAS number
162679-36-9
InChI Key
GDODKYPBSZCPOO-XFMGTHRKSA-N
InChI
InChI=1S/C73H136N2O22P2/c1-7-12-17-22-25-28-31-36-40-45-58(77)53-63(79)74-66-70(90-51-49-57(76)44-39-34-20-15-10-4)68(82)61(94-73(66)97-99(86,87)88)56-92-72-67(75-64(80)54-59(78)46-41-37-32-29-26-23-18-13-8-2)71(69(96-98(83,84)85)62(95-72)55-89-6)91-52-50-60(47-42-35-21-16-11-5)93-65(81)48-43-38-33-30-27-24-19-14-9-3/h30,33,57,60-62,66-73,76,82H,7-29,31-32,34-56H2,1-6H3,(H,74,79)(H,75,80)(H2,83,84,85)(H2,86,87,88)/b33-30-/t57-,60-,61-,62-,66-,67-,68-,69-,70-,71-,72-,73-/m1/s1
IUPAC Name
{[(2R,3S,4R,5R,6R)-4-{[(3R)-3-[(5Z)-dodec-5-enoyloxy]decyl]oxy}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-4-{[(3R)-3-hydroxydecyl]oxy}-5-(3-oxotetradecanamido)-6-(phosphonooxy)oxan-2-yl]methoxy}-2-(methoxymethyl)-5-(3-oxotetradecanamido)oxan-3-yl]oxy}phosphonic acid
SMILES
[H]N([C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP(O)(O)=O)[C@H](OCC[C@@H](CCCCCCC)OC(=O)CCC\C=C/CCCCCC)[C@H]2N([H])C(=O)CC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OCC[C@H](O)CCCCCCC)C(=O)CC(=O)CCCCCCCCCCC

References

General References
Not Available
ChemSpider
4946357

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00348 mg/mLALOGPS
logP6.36ALOGPS
logP16.09Chemaxon
logS-5.6ALOGPS
pKa (Strongest Acidic)0.55Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count19Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area348 Å2Chemaxon
Rotatable Bond Count66Chemaxon
Refractivity380.92 m3·mol-1Chemaxon
Polarizability166.36 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-9460200000-9da2cd4169afb79e8082
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fg2-1590600000-95d3271adcdb9bd7e8f6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-6390300000-20752b02112a0c63032e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9262200000-dfa35d93a36434b4e7f3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-3692410040-7cf644e6d505ed21154c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-6942100000-8ec956e383ebe8399f91
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Toll-like receptor 4
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transmembrane signaling receptor activity
Specific Function
Cooperates with LY96 and CD14 to mediate the innate immune response to bacterial lipopolysaccharide (LPS). Acts via MYD88, TIRAP and TRAF6, leading to NF-kappa-B activation, cytokine secretion and ...
Gene Name
TLR4
Uniprot ID
O00206
Uniprot Name
Toll-like receptor 4
Molecular Weight
95679.19 Da
References
  1. Mullarkey M, Rose JR, Bristol J, Kawata T, Kimura A, Kobayashi S, Przetak M, Chow J, Gusovsky F, Christ WJ, Rossignol DP: Inhibition of endotoxin response by e5564, a novel Toll-like receptor 4-directed endotoxin antagonist. J Pharmacol Exp Ther. 2003 Mar;304(3):1093-102. [Article]
  2. Becker S, Mundandhara S, Devlin RB, Madden M: Regulation of cytokine production in human alveolar macrophages and airway epithelial cells in response to ambient air pollution particles: further mechanistic studies. Toxicol Appl Pharmacol. 2005 Sep 1;207(2 Suppl):269-75. [Article]

Drug created at March 19, 2008 16:33 / Updated at June 12, 2020 16:52